methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate

C13H17FN2O4 — CID 103245525

IUPACmethyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(F)cc1OC)NC(C)=O
InChIInChI=1S/C13H17FN2O4/c1-8(17)16-11(13(18)20-3)7-15-10-5-4-9(14)6-12(10)19-2/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyUMNVNBPZJIVGBU-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.92
Rot. Bonds6

About methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate

methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate (PubChem CID 103245525) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
PubChem CID103245525
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(F)cc1OC)NC(C)=O
InChIInChI=1S/C13H17FN2O4/c1-8(17)16-11(13(18)20-3)7-15-10-5-4-9(14)6-12(10)19-2/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyUMNVNBPZJIVGBU-UHFFFAOYSA-N
XLogP0.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-fluoro-2-methoxyanilino)propanamide
CID 103245523
2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107769305
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
CID 103232986
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
N-(2-ethylbutyl)-4-fluoro-2-methoxyaniline
CID 60961963
1-(4-fluoro-2-methoxyanilino)-3-methoxypropan-2-ol
CID 63929657
methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
CID 107592911
2-(4-fluoro-2-methoxyanilino)butanamide
CID 62900802
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl (2S)-2-acetamido-3-(2,4-difluorophenyl)propanoate
CID 54100440
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate (CID 103245525) is methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate is COC(=O)C(CNc1ccc(F)cc1OC)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate?
The InChIKey is UMNVNBPZJIVGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-8(17)16-11(13(18)20-3)7-15-10-5-4-9(14)6-12(10)19-2/h4-6,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate?
methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate has a molecular weight of 284.29 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate is sourced from PubChem (CID 103245525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).